Appendix 1—table 1. Statistics for data collection, phasing and refinement.
| BLM-HDΔWHD + ADP | Liganded-BLM-HDΔWHD | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P1 |
| Cell dimensions | ||
| a, b, c (Å) | 54.28, 107.69, 55.20 | 84.69, 111.60, 132.38 |
| α, β, γ (°) | 90.00, 109.31, 90.00 | 72.70, 80.13, 79.24 |
| Wavelength | 0.9780 | 0.9762 |
| Resolution (Å) | 51.23–1.53 (1.56–1.53) | 125.37–2.97 (3.08–2.97) |
| Mn I / σI | 12.7 (1.2) | 7.8 (1.4) |
| Mn I, CC1/2 | 1.00 (0.61) | 0.99 (0.57) |
| Completeness (%) | 98.3 (90.3) | 98.0 (94.5) |
| Redundancy | 1.9 (1.7) | 2.6 (2.7) |
| Refinement | ||
| Resolution (Å) | 51.23–1.53 (1.56–1.53) | 47.28–2.97 (3.07–2.96) |
| No. unique reflections | 88464 (8096) | 91661 (8892) |
| Rwork / Rfree | 0.19/0.21 | 0.23/0.27 |
| No. atoms | ||
| Macromolecules | 3870 | 24954 |
| Ligands | 65 | 427 |
| Solvent | 438 | 91 |
| B-factors | ||
| Wilson | 32.58 | 77.77 |
| ADP (mean) | ||
| Macromolecules | 31.00 | 95.79 |
| Ligands | 40.89 | 98.56 |
| Solvent | 45.69 | 53.65 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.014 | 0.006 |
| Bond angles (°) | 1.64 | 1.11 |
| Molprobity | ||
| All atom clashscore | 2.44 | 7.42 |
| Ramachandran | ||
| Outliers | 0.21% | 0.42% |
| Allowed | 1.65% | 3.72% |
| Favoured | 98.15% | 95.85% |
*Values in parentheses are for the highest resolution shell.